N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide

C13H23IN4OS — CID 111892758

IUPACN-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCNC(=O)C/N=C(\NCC)NCc1sccc1C.I
InChIInChI=1S/C13H22N4OS.HI/c1-4-14-12(18)9-17-13(15-5-2)16-8-11-10(3)6-7-19-11;/h6-7H,4-5,8-9H2,1-3H3,(H,14,18)(H2,15,16,17);1H
InChIKeyZYLOWJGSWBETBY-UHFFFAOYSA-N
MW410.33 g/mol
LogP1.87
Rot. Bonds6

About N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide

N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111892758) has the molecular formula C13H23IN4OS and a molecular weight of 410.33 g/mol. Its IUPAC name is N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111892758
Molecular FormulaC13H23IN4OS
Molecular Weight410.33 g/mol
Exact Mass410.06
IUPAC NameN-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCNC(=O)C/N=C(\NCC)NCc1sccc1C.I
InChIInChI=1S/C13H22N4OS.HI/c1-4-14-12(18)9-17-13(15-5-2)16-8-11-10(3)6-7-19-11;/h6-7H,4-5,8-9H2,1-3H3,(H,14,18)(H2,15,16,17);1H
InChIKeyZYLOWJGSWBETBY-UHFFFAOYSA-N
XLogP1.87
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111892785
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111893905
3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111893917
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111892764
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 86778954
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111602439
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111893870
N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111892602
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111892790

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide (CID 111892758) is N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide is CCNC(=O)C/N=C(\NCC)NCc1sccc1C.I.
What is the InChIKey of N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is ZYLOWJGSWBETBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS.HI/c1-4-14-12(18)9-17-13(15-5-2)16-8-11-10(3)6-7-19-11;/h6-7H,4-5,8-9H2,1-3H3,(H,14,18)(H2,15,16,17);1H.
What are the key properties of N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 410.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111892758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).